2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid

C36H55N9O6 — CID 129073159

About 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid

2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 129073159) has the molecular formula C36H55N9O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 129073159
• Molecular Formula: C36H55N9O6
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.43
• IUPAC Name: 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CCCCC(CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)NCCCCC(N)C(=O)O)CC4)ccc3OC)c12
• InChI: InChI=1S/C36H55N9O6/c1-3-4-8-27(24-46)40-34-33-29(41-36(38)42-34)14-16-45(33)23-26-21-25(12-13-30(26)51-2)22-43-17-19-44(20-18-43)32(48)11-7-10-31(47)39-15-6-5-9-28(37)35(49)50/h12-14,16,21,27-28,46H,3-11,15,17-20,22-24,37H2,1-2H3,(H,39,47)(H,49,50)(H3,38,40,41,42)
• InChIKey: WEMQHFCVADMMBB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 214.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid (CID 129073159) is 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid is CCCCC(CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)NCCCCC(N)C(=O)O)CC4)ccc3OC)c12.

What is the InChIKey of 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is WEMQHFCVADMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N9O6/c1-3-4-8-27(24-46)40-34-33-29(41-36(38)42-34)14-16-45(33)23-26-21-25(12-13-30(26)51-2)22-43-17-19-44(20-18-43)32(48)11-7-10-31(47)39-15-6-5-9-28(37)35(49)50/h12-14,16,21,27-28,46H,3-11,15,17-20,22-24,37H2,1-2H3,(H,39,47)(H,49,50)(H3,38,40,41,42).

What are the key properties of 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?

2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 709.89 g/mol, XLogP of 2.55, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[5-[4-[[3-[[2-amino-4-(1-hydroxyhexan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 129073159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).